Data quality metrics extracted from 9p2e.cif.gz by aB_cif2table1 from BUSTER (Global Phasing Ltd.). See also the PDBx/mmCIF dictionary.

Raw JSON data
{
  "mxlims_type": "ReflectionSet",
  "version": "0.2.3",
  "uuid": "3e69ab2504fe53135715478e46862477",
  "space_group_name": "P 21 21 21",
  "unit_cell": {
    "a": 48.244,
    "b": 70.857,
    "c": 117.409,
    "alpha": 90.0,
    "beta": 90.0,
    "gamma": 90.0
  },
  "wavelengths": [0.97718],
  "anisotropic_diffraction": false,
  "overall_refln_statistics": {
    "resolution_limits": [48.24,1.7],
    "number_observations_unique": 45126,
    "quality_factors": [
      {
        "type": "R(merge)",
        "value": 0.11
      },
      {
        "type": "R(meas)",
        "value": 0.137
      },
      {
        "type": "I/SigI",
        "value": 4.85
      },
      {
        "type": "Completeness",
        "value": 99.90
      },
      {
        "type": "Redundancy",
        "value": 12.65
      },
      {
        "type": "CC(1/2)",
        "value": 0.993
      }
    ]
  },
  "refln_shells": [
    {
      "resolution_limits": [1.8,1.70],
      "number_observations_unique": 4458,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 1.109
        },
        {
          "type": "R(meas)",
          "value": 1.402
        },
        {
          "type": "CC(1/2)",
          "value": 0.276
        }
      ]
    },
    {
      "resolution_limits": [1.93,1.80],
      "number_observations_unique": 4340,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.622
        },
        {
          "type": "R(meas)",
          "value": 0.799
        },
        {
          "type": "CC(1/2)",
          "value": 0.538
        }
      ]
    },
    {
      "resolution_limits": [2.08,1.93],
      "number_observations_unique": 4038,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.336
        },
        {
          "type": "R(meas)",
          "value": 0.421
        },
        {
          "type": "CC(1/2)",
          "value": 0.832
        }
      ]
    },
    {
      "resolution_limits": [2.28,2.08],
      "number_observations_unique": 3617,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.211
        },
        {
          "type": "R(meas)",
          "value": 0.261
        },
        {
          "type": "CC(1/2)",
          "value": 0.931
        }
      ]
    },
    {
      "resolution_limits": [2.55,2.28],
      "number_observations_unique": 3236,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.167
        },
        {
          "type": "R(meas)",
          "value": 0.206
        },
        {
          "type": "CC(1/2)",
          "value": 0.95
        }
      ]
    },
    {
      "resolution_limits": [2.94,2.55],
      "number_observations_unique": 2748,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.113
        },
        {
          "type": "R(meas)",
          "value": 0.139
        },
        {
          "type": "CC(1/2)",
          "value": 0.977
        }
      ]
    },
    {
      "resolution_limits": [3.6,2.94],
      "number_observations_unique": 2276,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.07
        },
        {
          "type": "R(meas)",
          "value": 0.087
        },
        {
          "type": "CC(1/2)",
          "value": 0.99
        }
      ]
    },
    {
      "resolution_limits": [5.07,3.60],
      "number_observations_unique": 1744,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.047
        },
        {
          "type": "R(meas)",
          "value": 0.056
        },
        {
          "type": "CC(1/2)",
          "value": 0.994
        }
      ]
    },
    {
      "resolution_limits": [48.24,5.07],
      "number_observations_unique": 926,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.053
        },
        {
          "type": "R(meas)",
          "value": 0.064
        },
        {
          "type": "CC(1/2)",
          "value": 0.991
        }
      ]
    }
  ]

}
  

Table 1 generated from MXLIMS-JSON (via JavaScript):


Binned data generated from MXLIMS-JSON (via JavaScript):